7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one

C19H23FN2O3S — CID 138696916

IUPAC7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CC3)cc(F)c12
InChIInChI=1S/C19H23FN2O3S/c20-15-7-13(25-9-11-1-2-11)8-16-18(15)19(24)22-17(21-16)10-26-14-5-3-12(23)4-6-14/h7-8,11-12,14,23H,1-6,9-10H2,(H,21,22,24)
InChIKeyNKZDEFKPZSLQRF-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.39
Rot. Bonds6

About 7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one

7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 138696916) has the molecular formula C19H23FN2O3S and a molecular weight of 378.47 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID138696916
Molecular FormulaC19H23FN2O3S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CC3)cc(F)c12
InChIInChI=1S/C19H23FN2O3S/c20-15-7-13(25-9-11-1-2-11)8-16-18(15)19(24)22-17(21-16)10-26-14-5-3-12(23)4-6-14/h7-8,11-12,14,23H,1-6,9-10H2,(H,21,22,24)
InChIKeyNKZDEFKPZSLQRF-UHFFFAOYSA-N
XLogP3.39
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one (CID 138696916) is 7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CC3)cc(F)c12.
What is the InChIKey of 7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is NKZDEFKPZSLQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3S/c20-15-7-13(25-9-11-1-2-11)8-16-18(15)19(24)22-17(21-16)10-26-14-5-3-12(23)4-6-14/h7-8,11-12,14,23H,1-6,9-10H2,(H,21,22,24).
What are the key properties of 7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 378.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 138696916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).